J0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | sing | 1.37Å | 1.45Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.47Å | 1.54Å | |
| N3 | C4 | doub | 1.32Å | 1.44Å | |
| N3 | C2 | sing | 1.34Å | 1.43Å | |
| C17 | C14 | sing | 1.53Å | 1.55Å | |
| C4 | N6 | sing | 1.36Å | 1.45Å | |
| O1 | C2 | doub | 1.22Å | 1.19Å | |
| C2 | C8 | sing | 1.46Å | 1.53Å | |
| C19 | C20 | trip | 1.17Å | 1.19Å | |
| N15 | N16 | doub | 1.24Å | 1.44Å | |
| N15 | C14 | sing | 1.47Å | 1.44Å | |
| N16 | C14 | sing | 1.46Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| N6 | C7 | sing | 1.37Å | 1.48Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.40Å | Aromatic |
| C7 | N22 | sing | 1.36Å | 1.37Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C21 | doub | 1.34Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.05Å | 1.06Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 1.01Å | 1.00Å | |
| N22 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | N3 | 121.6° | 118.6° |
| N5 | C4 | N6 | 118.4° | 118.6° |
| C4 | N5 | H13 | 120.0° | 120.0° |
| C4 | N5 | H14 | 120.0° | 119.9° |
| C17 | C18 | C19 | 112.4° | 109.5° |
| C18 | C17 | C14 | 111.7° | 109.5° |
| C18 | C17 | H5 | 108.9° | 109.5° |
| C18 | C17 | H6 | 108.9° | 109.5° |
| C17 | C18 | H11 | 108.7° | 109.5° |
| C17 | C18 | H12 | 108.7° | 109.5° |
| C18 | C19 | C20 | 179.7° | 180.0° |
| C19 | C18 | H11 | 108.7° | 109.5° |
| C19 | C18 | H12 | 108.7° | 109.5° |
| C4 | N3 | C2 | 121.7° | 121.2° |
| N3 | C4 | N6 | 120.0° | 122.8° |
| N3 | C2 | O1 | 119.1° | 120.8° |
| N3 | C2 | C8 | 118.2° | 118.5° |
| C17 | C14 | N15 | 116.8° | 118.6° |
| C17 | C14 | N16 | 114.3° | 118.6° |
| C17 | C14 | C13 | 120.5° | 116.2° |
| C14 | C17 | H5 | 108.9° | 109.5° |
| C14 | C17 | H6 | 108.9° | 109.5° |
| C4 | N6 | C7 | 119.0° | 120.6° |
| C4 | N6 | H15 | 120.5° | 119.7° |
| O1 | C2 | C8 | 122.7° | 120.8° |
| C2 | C8 | C7 | 119.3° | 118.6° |
| C2 | C8 | C9 | 134.2° | 135.0° |
| C19 | C20 | H7 | 180.0° | 180.0° |
| N16 | N15 | C14 | 60.0° | 64.9° |
| N15 | N16 | C14 | 59.9° | 64.9° |
| N15 | C14 | N16 | 60.0° | 50.1° |
| N15 | C14 | C13 | 115.9° | 118.6° |
| N16 | C14 | C13 | 114.7° | 118.6° |
| C14 | C13 | C12 | 113.5° | 109.5° |
| C14 | C13 | H3 | 108.5° | 109.5° |
| C14 | C13 | H4 | 108.4° | 109.5° |
| N6 | C7 | C8 | 121.8° | 118.3° |
| N6 | C7 | N22 | 129.6° | 134.1° |
| C7 | N6 | H15 | 120.5° | 119.7° |
| C7 | C8 | C9 | 106.5° | 106.4° |
| C8 | C7 | N22 | 108.6° | 107.5° |
| C8 | C9 | C10 | 127.6° | 126.7° |
| C8 | C9 | C21 | 107.6° | 106.5° |
| C7 | N22 | C21 | 109.0° | 110.1° |
| C7 | N22 | H20 | 125.5° | 124.9° |
| C12 | N11 | C10 | 110.1° | 111.0° |
| N11 | C12 | C13 | 109.6° | 109.5° |
| N11 | C12 | H9 | 109.5° | 109.4° |
| N11 | C12 | H10 | 109.4° | 109.5° |
| C12 | N11 | H16 | 109.3° | 110.9° |
| N11 | C10 | C9 | 111.4° | 109.4° |
| N11 | C10 | H1 | 109.0° | 109.5° |
| N11 | C10 | H2 | 109.0° | 109.4° |
| C10 | N11 | H16 | 109.3° | 111.0° |
| C12 | C13 | H3 | 108.5° | 109.4° |
| C12 | C13 | H4 | 108.4° | 109.5° |
| C13 | C12 | H9 | 109.4° | 109.5° |
| C13 | C12 | H10 | 109.4° | 109.5° |
| C10 | C9 | C21 | 124.7° | 126.8° |
| C9 | C10 | H1 | 109.0° | 109.5° |
| C9 | C10 | H2 | 109.0° | 109.5° |
| C9 | C21 | N22 | 108.3° | 109.4° |
| C9 | C21 | H8 | 125.9° | 125.3° |
| N22 | C21 | H8 | 125.9° | 125.3° |
| C21 | N22 | H20 | 125.5° | 125.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.4° |
| H13 | N5 | H14 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | N3 | N6 | 179.7° | 179.9° |
| N5 | C4 | N3 | C2 | 179.8° | 179.9° |
| N5 | C4 | N6 | C7 | 179.8° | 179.9° |
| C4 | N5 | H13 | H14 | 180.0° | 180.0° |
| N5 | C4 | N6 | H15 | 0.2° | 0.1° |
| C17 | C18 | C19 | H11 | 120.4° | 120.0° |
| C17 | C18 | C19 | H12 | 120.4° | 120.0° |
| C18 | C17 | C14 | H5 | 120.3° | 120.0° |
| C18 | C17 | C14 | H6 | 120.3° | 120.0° |
| C17 | C18 | C19 | C20 | 37.8° | 4.1° |
| C18 | C17 | C14 | N15 | 136.9° | 28.9° |
| C18 | C17 | C14 | N16 | 69.6° | 28.8° |
| C18 | C17 | C14 | C13 | 73.3° | 180.0° |
| C18 | C17 | H5 | H6 | 119.0° | 120.0° |
| C17 | C18 | H11 | H12 | 118.6° | 120.0° |
| C19 | C18 | C17 | C14 | 78.6° | 180.0° |
| C19 | C18 | C17 | H5 | 161.1° | 60.0° |
| C19 | C18 | C17 | H6 | 41.7° | 60.0° |
| C18 | C19 | C20 | H7 | 169.3° | 85.7° |
| C19 | C18 | H11 | H12 | 118.7° | 120.0° |
| C4 | N3 | C2 | O1 | 179.8° | 179.9° |
| C4 | N3 | C2 | C8 | 0.1° | 0.0° |
| N3 | C4 | N6 | C7 | 0.1° | 0.0° |
| N3 | C4 | N5 | H13 | 0.0° | 179.9° |
| N3 | C4 | N5 | H14 | 180.0° | 0.1° |
| N3 | C4 | N6 | H15 | 179.9° | 179.9° |
| C2 | N3 | C4 | N6 | 0.1° | 0.0° |
| N3 | C2 | O1 | C8 | 179.7° | 179.9° |
| N3 | C2 | C8 | C7 | 0.2° | 0.0° |
| N3 | C2 | C8 | C9 | 179.0° | 180.0° |
| C17 | C14 | N16 | N15 | 108.0° | 104.8° |
| C17 | C14 | N15 | C13 | 151.2° | 150.4° |
| C17 | C14 | N16 | C13 | 145.1° | 150.5° |
| C17 | C14 | C13 | C12 | 51.6° | 180.0° |
| C17 | C14 | C13 | H3 | 69.0° | 60.0° |
| C17 | C14 | C13 | H4 | 172.2° | 60.0° |
| C14 | C17 | H5 | H6 | 119.0° | 120.0° |
| C14 | C17 | C18 | H11 | 161.0° | 60.0° |
| C14 | C17 | C18 | H12 | 41.8° | 60.0° |
| C4 | N6 | C7 | H15 | 180.0° | 179.9° |
| C4 | N6 | C7 | C8 | 0.1° | 0.1° |
| C4 | N6 | C7 | N22 | 179.0° | 180.0° |
| N6 | C4 | N5 | H13 | 179.7° | 0.0° |
| N6 | C4 | N5 | H14 | 0.2° | 179.9° |
| O1 | C2 | C8 | C7 | 179.9° | 180.0° |
| O1 | C2 | C8 | C9 | 1.3° | 0.0° |
| C2 | C8 | C7 | N6 | 0.3° | 0.1° |
| C2 | C8 | C7 | C9 | 179.1° | 180.0° |
| C2 | C8 | C7 | N22 | 179.0° | 180.0° |
| C2 | C8 | C9 | C10 | 1.8° | 0.2° |
| C2 | C8 | C9 | C21 | 179.3° | 179.8° |
| C20 | C19 | C18 | H11 | 158.3° | 115.9° |
| C20 | C19 | C18 | H12 | 82.6° | 124.1° |
| N16 | N15 | C14 | C13 | 104.8° | 104.8° |
| N15 | C14 | C13 | C12 | 98.4° | 28.9° |
| N15 | C14 | C13 | H3 | 141.0° | 148.8° |
| N15 | C14 | C13 | H4 | 22.2° | 91.1° |
| N15 | C14 | C17 | H5 | 16.6° | 148.9° |
| N15 | C14 | C17 | H6 | 102.8° | 91.1° |
| N16 | C14 | C13 | C12 | 165.6° | 28.8° |
| N16 | C14 | C13 | H3 | 73.8° | 91.1° |
| N16 | C14 | C13 | H4 | 45.0° | 148.9° |
| N16 | C14 | C17 | H5 | 50.7° | 91.1° |
| N16 | C14 | C17 | H6 | 170.1° | 148.8° |
| C14 | C13 | C12 | N11 | 61.2° | 179.9° |
| C14 | C13 | C12 | H3 | 120.6° | 120.0° |
| C14 | C13 | C12 | H4 | 120.6° | 120.1° |
| C14 | C13 | H3 | H4 | 118.2° | 120.0° |
| C13 | C14 | C17 | H5 | 166.4° | 60.0° |
| C13 | C14 | C17 | H6 | 47.0° | 60.0° |
| C14 | C13 | C12 | H9 | 178.7° | 60.0° |
| C14 | C13 | C12 | H10 | 58.8° | 60.0° |
| N6 | C7 | C8 | N22 | 179.2° | 179.9° |
| N6 | C7 | C8 | C9 | 179.3° | 179.9° |
| N6 | C7 | N22 | C21 | 179.8° | 179.9° |
| N6 | C7 | N22 | H20 | 0.3° | 0.1° |
| C7 | C8 | C9 | C10 | 179.3° | 179.8° |
| C7 | C8 | C9 | C21 | 0.4° | 0.2° |
| C8 | C7 | N22 | C21 | 0.6° | 0.2° |
| C8 | C7 | N6 | H15 | 179.9° | 179.8° |
| C8 | C7 | N22 | H20 | 179.4° | 180.0° |
| C9 | C8 | C7 | N22 | 0.1° | 0.0° |
| C8 | C9 | C10 | N11 | 37.1° | 80.0° |
| C8 | C9 | C10 | C21 | 178.8° | 180.0° |
| C8 | C9 | C21 | N22 | 0.8° | 0.3° |
| C8 | C9 | C10 | H1 | 83.3° | 160.0° |
| C8 | C9 | C10 | H2 | 157.3° | 39.9° |
| C8 | C9 | C21 | H8 | 179.3° | 180.0° |
| C7 | N22 | C21 | C9 | 0.8° | 0.3° |
| C7 | N22 | C21 | H20 | 180.0° | 179.8° |
| C7 | N22 | C21 | H8 | 179.2° | 180.0° |
| N22 | C7 | N6 | H15 | 1.0° | 0.1° |
| C12 | N11 | C10 | H16 | 120.1° | 123.9° |
| N11 | C12 | C13 | H9 | 120.0° | 119.9° |
| N11 | C12 | C13 | H10 | 120.0° | 120.0° |
| C12 | N11 | C10 | C9 | 171.2° | 180.0° |
| C12 | N11 | C10 | H1 | 68.5° | 59.9° |
| C12 | N11 | C10 | H2 | 50.9° | 60.1° |
| N11 | C12 | C13 | H3 | 178.2° | 60.0° |
| N11 | C12 | C13 | H4 | 59.4° | 60.0° |
| N11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C10 | N11 | C12 | C13 | 160.1° | 180.0° |
| N11 | C10 | C9 | H1 | 120.3° | 120.0° |
| N11 | C10 | C9 | H2 | 120.3° | 119.9° |
| N11 | C10 | C9 | C21 | 144.2° | 100.0° |
| N11 | C10 | H1 | H2 | 119.1° | 119.9° |
| C10 | N11 | C12 | H9 | 40.1° | 60.1° |
| C10 | N11 | C12 | H10 | 79.9° | 59.9° |
| C12 | C13 | H3 | H4 | 118.2° | 120.0° |
| C13 | C12 | H9 | H10 | 119.9° | 120.0° |
| C13 | C12 | N11 | H16 | 40.0° | 56.0° |
| C10 | C9 | C21 | N22 | 179.7° | 179.7° |
| C9 | C10 | H1 | H2 | 119.1° | 120.1° |
| C10 | C9 | C21 | H8 | 0.3° | 0.0° |
| C9 | C10 | N11 | H16 | 51.1° | 56.1° |
| C9 | C21 | N22 | H8 | 180.0° | 179.7° |
| C21 | C9 | C10 | H1 | 95.5° | 20.0° |
| C21 | C9 | C10 | H2 | 23.9° | 140.1° |
| C9 | C21 | N22 | H20 | 179.2° | 179.9° |
| H1 | C10 | N11 | H16 | 171.4° | 63.9° |
| H2 | C10 | N11 | H16 | 69.1° | 176.0° |
| H3 | C13 | C12 | H9 | 58.1° | 60.0° |
| H3 | C13 | C12 | H10 | 61.9° | 180.0° |
| H4 | C13 | C12 | H9 | 60.7° | 179.9° |
| H4 | C13 | C12 | H10 | 179.3° | 60.0° |
| H5 | C17 | C18 | H11 | 40.6° | 180.0° |
| H5 | C17 | C18 | H12 | 78.5° | 60.0° |
| H6 | C17 | C18 | H11 | 78.7° | 60.1° |
| H6 | C17 | C18 | H12 | 162.1° | 180.0° |
| H8 | C21 | N22 | H20 | 0.8° | 0.2° |
| H9 | C12 | N11 | H16 | 80.0° | 176.0° |
| H10 | C12 | N11 | H16 | 160.0° | 64.0° |
